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COMGENEX-ZINC04708920

 MMsINC code: MMs01153596
Type: Neutral
Formula: C21H29FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CCCCCC)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H29FN4OS/c1-3-4-5-6-7-20(27)26-13-12-25(15-16(26)2)21-23-19(24-28-21)14-17-8-10-18(22)11-9-17/h8-11,16H,3-7,12-15H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=139.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.99287  SlogP: 4.27547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377824  Sterimol/B1: 2.6176  Sterimol/B2: 3.76827  Sterimol/B3: 4.58377
  Sterimol/B4: 7.05185  Sterimol/L: 22.8162 
 
 Surface and Volume Properties
  Accessible surface: 722.945  Positive charged surface: 533.125  Negative charged surface: 189.819  Volume: 392.25
  Hydrophobic surface: 625.201  Hydrophilic surface: 97.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.